(1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide

C19H22N4O — CID 124842831

IUPAC(1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
SMILESC[C@@H](NC(=O)N1[C@@H]2CC[C@@H]1C=C(c1ccccc1)C2)c1cn[nH]c1
InChIInChI=1S/C19H22N4O/c1-13(16-11-20-21-12-16)22-19(24)23-17-7-8-18(23)10-15(9-17)14-5-3-2-4-6-14/h2-6,9,11-13,17-18H,7-8,10H2,1H3,(H,20,21)(H,22,24)/t13-,17-,18-/m1/s1
InChIKeyCTIQOXPARKZEBH-FSPWUOQZSA-N
MW322.41 g/mol
LogP3.50
Rot. Bonds3

About (1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide

(1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide (PubChem CID 124842831) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is (1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide.

Molecular Properties

Compound Name(1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
PubChem CID124842831
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name(1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
SMILESC[C@@H](NC(=O)N1[C@@H]2CC[C@@H]1C=C(c1ccccc1)C2)c1cn[nH]c1
InChIInChI=1S/C19H22N4O/c1-13(16-11-20-21-12-16)22-19(24)23-17-7-8-18(23)10-15(9-17)14-5-3-2-4-6-14/h2-6,9,11-13,17-18H,7-8,10H2,1H3,(H,20,21)(H,22,24)/t13-,17-,18-/m1/s1
InChIKeyCTIQOXPARKZEBH-FSPWUOQZSA-N
XLogP3.50
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
The IUPAC name of (1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide (CID 124842831) is (1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide.
What is the SMILES notation for (1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
The canonical SMILES for (1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide is C[C@@H](NC(=O)N1[C@@H]2CC[C@@H]1C=C(c1ccccc1)C2)c1cn[nH]c1.
What is the InChIKey of (1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
The InChIKey is CTIQOXPARKZEBH-FSPWUOQZSA-N. The full InChI is InChI=1S/C19H22N4O/c1-13(16-11-20-21-12-16)22-19(24)23-17-7-8-18(23)10-15(9-17)14-5-3-2-4-6-14/h2-6,9,11-13,17-18H,7-8,10H2,1H3,(H,20,21)(H,22,24)/t13-,17-,18-/m1/s1.
What are the key properties of (1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
(1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-phenyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide is sourced from PubChem (CID 124842831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).